1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene

C24H12N2O4 — CID 101207854

IUPAC1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene
SMILESO=[N+]([O-])c1cccc2c(C#CC#Cc3cccc4c([N+](=O)[O-])cccc34)cccc12
InChIInChI=1S/C24H12N2O4/c27-25(28)23-15-5-11-19-17(9-3-13-21(19)23)7-1-2-8-18-10-4-14-22-20(18)12-6-16-24(22)26(29)30/h3-6,9-16H
InChIKeyWMAYMTZXKTYRHB-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.21
Rot. Bonds2

About 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene

1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene (PubChem CID 101207854) has the molecular formula C24H12N2O4 and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene.

Molecular Properties

Compound Name1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene
PubChem CID101207854
Molecular FormulaC24H12N2O4
Molecular Weight392.37 g/mol
Exact Mass392.08
IUPAC Name1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene
SMILESO=[N+]([O-])c1cccc2c(C#CC#Cc3cccc4c([N+](=O)[O-])cccc34)cccc12
InChIInChI=1S/C24H12N2O4/c27-25(28)23-15-5-11-19-17(9-3-13-21(19)23)7-1-2-8-18-10-4-14-22-20(18)12-6-16-24(22)26(29)30/h3-6,9-16H
InChIKeyWMAYMTZXKTYRHB-UHFFFAOYSA-N
XLogP5.21
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene
CID 132574578
trimethyl-[2-(4-nitronaphthalen-1-yl)ethynyl]silane
CID 132565221
1,5,9-trinitrotriphenylene
CID 86227277
1-nitronaphthalene;hydrate
CID 174470741
5-nitronaphthalene-1,2-diol
CID 139880098
formonitrile;1-nitronaphthalene
CID 174387830
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
1-(5-nitronaphthalen-1-yl)pyrrolidine
CID 168514332
trimethyl-[2-[2-nitro-6-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 11565908
2-ethynyl-1,3-dinitrobenzene
CID 174667874
6-nitro-2,3-dihydro-1H-benzo[e]isoindole
CID 139894563

Frequently Asked Questions

What is the IUPAC name of 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene?
The IUPAC name of 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene (CID 101207854) is 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene.
What is the SMILES notation for 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene?
The canonical SMILES for 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene is O=[N+]([O-])c1cccc2c(C#CC#Cc3cccc4c([N+](=O)[O-])cccc34)cccc12.
What is the InChIKey of 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene?
The InChIKey is WMAYMTZXKTYRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O4/c27-25(28)23-15-5-11-19-17(9-3-13-21(19)23)7-1-2-8-18-10-4-14-22-20(18)12-6-16-24(22)26(29)30/h3-6,9-16H.
What are the key properties of 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene?
1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene has a molecular weight of 392.37 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene is sourced from PubChem (CID 101207854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).